| Course title | |||||
| 量子化学Ⅱ [Quantum ChemistryⅡ] | |||||
| Course category | technology speciality courses,ets. | Requirement | Credit | 2 | |
| Department | Year | 3～4 | Semester | Spring | |
| Course type | Spring | Course code | 023206 | ||
| Instructor(s) | |||||
| 岩渕 研吾 [IWAFUCHI Kengo] | |||||
| Facility affiliation | Graduate School of Engineering | Office | Email address | ||
| Course description |
| Quantum chemistry is one of important areas in physical chemistry, and is a theoretical approach to understanding molecular properties from electronic states. In this course, students will learn theoretical background, then will execute molecular orbital calculations using a molecular orbital analysis software GAMESS. The purpose is to learn a method for interpretation of computational results. |
| Expected Learning |
|
(1) Students should understand the Schroedinger equation, approximation theory (variational method, Huckel method, Hartree-Fock method, etc.), and some applications (Walsh diagram, Woodward-Hoffmann rules, etc.) . (2) Students will be able to perform molecular orbital calculations of small molecules. |
| Course schedule |
|
1) Schroedinger equation 2) Atomic orbitals of hydrogen-like atoms (1) 3) Atomic orbitals of hydrogen-like atoms (2) 4) One-center two-electron systems and variational method 5) Multi-electron atom, Pauli exclusion principle and Hund's rule 6) Molecular orbital and Slater determinant 7) Homonulcear diatomic molecules 8) Orbital-orbital interaction, Huckel method, Bonding and antibonding orbital 9) Heteronuclear diatomic molecules 10) Polyatomic molecules, Walsh diagram, Diels-Alder reaction 11) Instollation of GAMESS, Z-matrix, basis sets, spin multiplicity 12) Molecular orbital calculation of Homonulcear diatomic molecules 13) Molecular orbital calculation of Heteronuclear diatomic molecules 14) Molecular orbital calculation of Polyatomic molecules 15) Final examination:All topics in this course may be covered |
| Prerequisites |
| PC skills are required. |
| Required Text(s) and Materials |
| 藤永 茂 著「入門分子軌道法」講談社 ISBN4-06-153325-8 |
| References |
| There are many reference books on the topics of quantum chemistry from introductory to advanced level. It will be good experience to search and select your favorite books. |
| Assessment/Grading |
|
Basically, evaluation is made with the results of examination. Quality of reports and examination will be taken into account in evaluation. Distribution of grades in last 3 years H29(2017) S 24% A 26% B 24% C 22% D 4% (total 46 students) |
| Message from instructor(s) |
| Course keywords |
| Schroedinger equation, Molecular orbital theory, Atomic orbital, Molecular orbital, HOMO, LUMO |
| Office hours |
| Mail address : iwafuchi.computer@gmail.com |
| Remarks 1 |
| Remarks 2 |
| Related URL |
| Lecture Language |
| Language Subject |
| Last update |
| 3/27/2018 1:59:54 PM |